CID 167918

Dtxsid00942794

Structural Information

Molecular Formula
C27H40O11
SMILES
C[C@]12CCC(CC1CCC3C2[C@@H]4CC5(C3CC[C@@H]5C(=O)CO)C(O4)O)O[C@H]6[C@@H]([C@@H]([C@@H]([C@H](O6)C(=O)O)O)O)O
InChI
InChI=1S/C27H40O11/c1-26-7-6-12(36-24-21(32)19(30)20(31)22(38-24)23(33)34)8-11(26)2-3-13-14-4-5-15(16(29)10-28)27(14)9-17(18(13)26)37-25(27)35/h11-15,17-22,24-25,28,30-32,35H,2-10H2,1H3,(H,33,34)/t11?,12?,13?,14?,15-,17+,18?,19-,20+,21-,22+,24-,25?,26+,27?/m1/s1
InChIKey
CGIURIOFMWUPSV-RUQPETGGSA-N
Compound name
(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-[[(2S,14S,16S)-18-hydroxy-2-(2-hydroxyacetyl)-14-methyl-17-oxapentacyclo[14.2.1.01,5.06,15.09,14]nonadecan-11-yl]oxy]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

8
References

49
Patents

540.2571 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 541.26438 218.8
[M+Na]+ 563.24632 217.6
[M-H]- 539.24982 218.2
[M+NH4]+ 558.29092 227.8
[M+K]+ 579.22026 217.4
[M+H-H2O]+ 523.25436 216.7
[M+HCOO]- 585.25530 209.5
[M+CH3COO]- 599.27095 244.2
[M+Na-2H]- 561.23177 246.5
[M]+ 540.25655 213.4
[M]- 540.25765 213.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.